N-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C25H42N8O3 — CID 24771617

IUPACN-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1CC(n2cnc3c(NCCC(C)(C)C)nc(NC4CCC(N)CC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H42N8O3/c1-5-18(34)30-16-12-17(21(36)20(16)35)33-13-28-19-22(27-11-10-25(2,3)4)31-24(32-23(19)33)29-15-8-6-14(26)7-9-15/h13-17,20-21,35-36H,5-12,26H2,1-4H3,(H,30,34)(H2,27,29,31,32)/t14?,15?,16-,17?,20+,21-/m0/s1
InChIKeyRUVIVIRIBWFINB-XPXCCGEHSA-N
MW502.66 g/mol
LogP1.92
Rot. Bonds8

About N-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 24771617) has the molecular formula C25H42N8O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
PubChem CID24771617
Molecular FormulaC25H42N8O3
Molecular Weight502.66 g/mol
Exact Mass502.34
IUPAC NameN-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1CC(n2cnc3c(NCCC(C)(C)C)nc(NC4CCC(N)CC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H42N8O3/c1-5-18(34)30-16-12-17(21(36)20(16)35)33-13-28-19-22(27-11-10-25(2,3)4)31-24(32-23(19)33)29-15-8-6-14(26)7-9-15/h13-17,20-21,35-36H,5-12,26H2,1-4H3,(H,30,34)(H2,27,29,31,32)/t14?,15?,16-,17?,20+,21-/m0/s1
InChIKeyRUVIVIRIBWFINB-XPXCCGEHSA-N
XLogP1.92
TPSA163.24 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 51.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(3,3-dimethylbutylamino)purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride
CID 66630991
N-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(3,3-dimethylbutylamino)purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride
CID 66630992
[(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 69092206
N-[(1S,2R,3S,4R)-4-[2-(4-aminopiperidin-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;dihydrochloride
CID 67019394
N-[(1S,2R,3S)-4-[2-chloro-6-(3,3-diphenylpropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771084
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride
CID 18473399
N-[(1S,2R,3S,4R)-4-[2-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24898400
N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide
CID 86622629
(1R,2S,3R,5S)-3-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;bis(2,2,2-trifluoroacetic acid)
CID 159524880
(1R,2S,3R,5S)-3-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol
CID 11720426
N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630816
N-[(1R,3S)-3-[6-[[4-[[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]carbamoylamino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide
CID 88576249

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The IUPAC name of N-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 24771617) is N-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.
What is the SMILES notation for N-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The canonical SMILES for N-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1CC(n2cnc3c(NCCC(C)(C)C)nc(NC4CCC(N)CC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is RUVIVIRIBWFINB-XPXCCGEHSA-N. The full InChI is InChI=1S/C25H42N8O3/c1-5-18(34)30-16-12-17(21(36)20(16)35)33-13-28-19-22(27-11-10-25(2,3)4)31-24(32-23(19)33)29-15-8-6-14(26)7-9-15/h13-17,20-21,35-36H,5-12,26H2,1-4H3,(H,30,34)(H2,27,29,31,32)/t14?,15?,16-,17?,20+,21-/m0/s1.
What are the key properties of N-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
N-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 502.66 g/mol, XLogP of 1.92, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 24771617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).